Job detail
Selected Ligand: LIG
Screening Result for All Compounds
| Compound Number | Molecule | Hydrogen Number | Substitution | ΔΔH(Kcal/mol) | -TΔΔS(Kcal/mol) | ΔΔG(Kcal/mol) | Activitiy Improvement | Binding Mode |
|---|---|---|---|---|---|---|---|---|
| 48 |
|
6113 | Br | -1.68 | -0.29 | -1.97 | 26.7 | |
| 16 |
|
6091 | NO2 | -1.06 | -0.47 | -1.53 | 12.82 | |
| 116 |
|
6111 | NO2 | -2.05 | 0.54 | -1.51 | 12.34 | |
| 111 |
|
6111 | NH2 | -1.19 | -0.28 | -1.47 | 11.65 | |
| 46 |
|
6113 | NO2 | -1.4 | -0.05 | -1.45 | 11.31 | |
| 47 |
|
6113 | Cl | -0.72 | -0.41 | -1.13 | 6.62 | |
| 118 |
|
6111 | Br | -0.87 | -0.24 | -1.11 | 6.42 | |
| 18 |
|
6091 | Br | -0.07 | -0.93 | -1 | 5.32 | |
| 86 |
|
6115 | NO2 | -1.14 | 0.19 | -0.95 | 4.91 | |
| 41 |
|
6113 | NH2 | -0.34 | -0.46 | -0.8 | 3.79 |
Activity Improvement Level Matrix
Low: Fold<=1, Middle: 1<Fold<=100, High: Fold>100
| Hydrogen Number | -Br | -CF3 | -CH3 | -Cl | -COOH | -F | -NH2 | -NO2 | -OCH3 | -OH |
|---|---|---|---|---|---|---|---|---|---|---|
| 6075 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6076 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6077 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6080 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6086 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6087 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6088 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6091 |
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Middle |
Low
|
Low
|
| 6093 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6095 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
| 6097 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6100 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6101 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6109 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6111 |
Middle |
Low
|
Middle |
Middle |
Low
|
Middle |
Middle |
Middle |
Middle |
Middle |
| 6113 |
Middle |
Low
|
Middle |
Middle |
Low
|
Low
|
Middle |
Middle |
Low
|
Low
|
| 6115 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Middle |
Low
|
Low
|
Heat Map Result Analysis
the redder the higher activity for this compound
